Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -796.889957 |
Energy at 298.15K | |
HF Energy | -795.390486 |
Nuclear repulsion energy | 297.951922 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 888 | 888 | ||||
2 | A1 | 556 | 556 | ||||
3 | A1 | 527 | 527 | ||||
4 | A1 | 229 | 229 | ||||
5 | A2 | 461 | 461 | ||||
6 | B1 | 866 | 866 | ||||
7 | B1 | 349 | 349 | ||||
8 | B2 | 737 | 737 | ||||
9 | B2 | 529 | 529 |
A | B | C |
---|---|---|
0.22047 | 0.13450 | 0.10658 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.378 |
F2 | 0.000 | 1.651 | 0.278 |
F3 | 0.000 | -1.651 | 0.278 |
F4 | 1.199 | 0.000 | -0.614 |
F5 | -1.199 | 0.000 | -0.614 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6537 | 1.6537 | 1.5562 | 1.5562 | F2 | 1.6537 | 3.3013 | 2.2266 | 2.2266 | F3 | 1.6537 | 3.3013 | 2.2266 | 2.2266 | F4 | 1.5562 | 2.2266 | 2.2266 | 2.3986 | F5 | 1.5562 | 2.2266 | 2.2266 | 2.3986 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 173.063 | F2 | S1 | F4 | 87.790 | |
F2 | S1 | F5 | 87.790 | F3 | S1 | F4 | 87.790 | |
F3 | S1 | F5 | 87.790 | F4 | S1 | F5 | 100.824 |